2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol

• ChemBase ID: 384583
• Molecular Formular: C13H15N3OS
• Molecular Mass: 261.3427
• Monoisotopic Mass: 261.09358312
• SMILES: N1(Cc2ncccc2O)C(c2nccs2)CCC1
• Canonical SMILES: Oc1cccnc1CN1CCCC1c1nccs1
• InChI: InChI=1S/C13H15N3OS/c17-12-4-1-5-14-10(12)9-16-7-2-3-11(16)13-15-6-8-18-13/h1,4-6,8,11,17H,2-3,7,9H2
• InChIKey: UYWWAJWWAKMFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 2-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-3-ol
• Synonyms: 2-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]methyl}-3-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.898156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29895607
• LogD (pH = 7.4): 1.3490257
• Log P: 1.3158306
• Molar Refractivity: 70.3368 cm^3
• Polarizability: 27.414595 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -1.34
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3